* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/
@ 2012-10-27 17:00 Reinis Danne
0 siblings, 0 replies; 4+ messages in thread
From: Reinis Danne @ 2012-10-27 17:00 UTC (permalink / raw
To: gentoo-commits
commit: dfc9f04fcc4c16c5d7c860545ce3c73409a7f2fb
Author: Reinis Danne <rei4dan <AT> gmail <DOT> com>
AuthorDate: Sat Oct 27 16:59:45 2012 +0000
Commit: Reinis Danne <rei4dan <AT> gmail <DOT> com>
CommitDate: Sat Oct 27 16:59:45 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=dfc9f04f
gamess: Version bump to 20120501.1
---
sci-chemistry/gamess/ChangeLog | 11 +
.../gamess/files/gamess-20120501.1.gentoo.patch | 271 ++++++++++++++++
.../files/gamess-qmmm-tinker-fix-idate.patch | 20 ++
sci-chemistry/gamess/gamess-20120501.1.ebuild | 337 ++++++++++++++++++++
sci-chemistry/gamess/metadata.xml | 14 +
5 files changed, 653 insertions(+), 0 deletions(-)
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
new file mode 100644
index 0000000..d8e4e94
--- /dev/null
+++ b/sci-chemistry/gamess/ChangeLog
@@ -0,0 +1,11 @@
+# ChangeLog for sci-chemistry/gamess
+# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*gamess-20120501.1 (27 Oct 2012)
+
+ 27 Oct 2012; Reinis Danne <rei4dan@gmail.com> +gamess-20120501.1.ebuild,
+ +files/gamess-20120501.1.gentoo.patch,
+ +files/gamess-qmmm-tinker-fix-idate.patch, +metadata.xml:
+ Bump to 20120501.1.
+
diff --git a/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch
new file mode 100644
index 0000000..22deab3
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch
@@ -0,0 +1,271 @@
+diff -urN gamess.orig/comp gamess/comp
+--- gamess.orig/comp 2012-05-28 12:21:34.887403398 +0300
++++ gamess/comp 2012-05-28 13:45:38.415079520 +0300
+@@ -1486,7 +1486,7 @@
+ # g77 does not support FORTRAN logical units above 99, or 128 bit math.
+ #
+ case g77:
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1516,7 +1516,7 @@
+ # -std=legacy suppresses warnings about use of f77 constructs.
+ #
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1542,7 +1542,7 @@
+ # optimizations in 32 bit mode, as a function of the ifort version.
+ #
+ case ifort:
+- set OPT = '-O3'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
+ if ($MODULE == prpamm) set OPT='-O0' # for exam13
+ if ($MODULE == zheev) set OPT='-O0'
+@@ -1661,13 +1661,14 @@
+ # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
+ # -fno-automatic forces static storage of all local variables
+ # -fno-whole-file suppresses argument's data type checking
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
++ set extraflags=''
+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
+ if ($GMS_GFORTRAN_VERNO == 4.6) then
+ if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1
+ endif
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ # as of 4.6 tested in late 2011, gfortran can do q.p.!
+ switch ($GMS_GFORTRAN_VERNO)
+ case 4.0:
+ case 4.1:
+@@ -1675,7 +1676,6 @@
+ case 4.3:
+ case 4.4:
+ case 4.5:
+- set extraflags=''
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv -f $MODULE.f $MODULE.junk
+ sed -e "s/Q-/D-/g" \
+@@ -1687,6 +1687,11 @@
+ case 4.6:
+ set extraflags='-fno-whole-file'
+ breaksw
++ case 4.7:
++ if ($MODULE == fmoio) set OPT='-O2' # exam37
++ if ($MODULE == tddgrd) set OPT='-O0' # exam41
++ if ($MODULE == dcscf) set OPT='-O0' # exam44
++ breaksw
+ default:
+ echo Unrecognized gfortran version
+ exit 4
+@@ -1713,7 +1718,7 @@
+ # -WB means warn but don't fail on out-of-bounds array references
+ # -ftz flushes underflow results to zero
+ #
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
+ # alas, I'm so tired of hearing about so many versions failing to
+ # diagonalize, that this time critical code is run w/o optimization.
+@@ -1882,7 +1887,7 @@
+ unset echo
+ breaksw
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv -f $MODULE.f $MODULE.junk
+diff -urN gamess.orig/compall gamess/compall
+--- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200
++++ gamess/compall 2011-10-11 12:13:30.041087251 +0200
+@@ -84,12 +84,11 @@
+ endif
+ endif
+ if ($TARGET == linux32) set extraflags='-DLINUX32'
+-if ($TARGET == linux64) then
++if ($TARGET == linux64) then
++ set chip=`uname -m`
+ # Ubuntu uses the non-standard -m flag, its -p replies "unknown"
+- set chip=`uname -p`
+- if ($chip == unknown) set chip=`uname -m`
+- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
+- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
++ if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
++ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
+ endif
+ if ($TARGET == mac32) set extraflags='-DLINUX32'
+ if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
+diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
+--- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100
++++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200
+@@ -634,7 +634,7 @@
+
+ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+@@ -687,7 +687,7 @@
+ set ARCH='-m64'
+ if (`uname -p` == ia64) set ARCH=''
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
+--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200
++++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200
+@@ -105,7 +105,7 @@
+ remoteshell = argv[++i];
+ } else {
+ if((remoteshell = getenv("DDI_RSH")) == NULL) {
+- remoteshell = (char *) strdup("rsh");
++ remoteshell = (char *) strdup("ssh");
+ }
+ }
+
+diff -urN gamess.orig/lked gamess/lked
+--- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200
++++ gamess/lked 2011-10-11 12:26:38.564634821 +0200
+@@ -53,7 +53,7 @@
+ #
+ # 3. optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ #
+ # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction
+ # see ~/gamess/libcchem/aaa.readme.1st for more information
+@@ -356,17 +356,17 @@
+ switch ($GMS_FORTRAN)
+ case g77:
+ set LDR='g77'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS=' '
+ breaksw
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS='-Vaxlib'
+ breaksw
+ case pgf77:
+@@ -376,7 +376,7 @@
+ breaksw
+ case f2c:
+ set LDR='gcc'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS='-lf2c -lm'
+ breaksw
+ default:
+@@ -427,12 +427,7 @@
+ # Otherwise, attempt a link against shared object libs.
+ # See the 64 bit Atlas below for a way to fix the linker's
+ # not being able to locate -lf77blas, if that happens.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- endif
++ set MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+@@ -466,12 +461,12 @@
+ switch ($GMS_FORTRAN)
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS='-i8' # -Wl,-M generates a load map
++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
+ # this auxiliary library seems to have disappeared in ifort 10
+ set FORTLIBS=' '
+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -556,12 +551,7 @@
+ # ln -s liblapack_atlas.so.3.0 liblapack.so
+ # ln -s liblapack.so.3.0 liblapack.so
+ # It is strange the RPM's don't do these soft links for us.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- endif
++ set MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+diff -urN gamess.orig/runall gamess/runall
+--- gamess.orig/runall 2012-05-28 13:58:18.589671828 +0300
++++ gamess/runall 2012-05-28 14:00:57.635712103 +0300
+@@ -46,7 +46,7 @@
+ xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
+ sleep 2
+ else
+- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
++ rungms exam$NUM $VERNO 1 >& exam$NUM.log
+ endif
+ @ i++
+ end
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/rungms 2012-05-28 14:03:08.390784789 +0300
++++ gamess/rungms 2012-05-28 14:18:12.424545548 +0300
+@@ -57,9 +57,9 @@
+ # See also a very old LoadLeveler "ll-gms" for some IBM systems.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
+-set USERSCR=~$USER/scr
+-set GMSPATH=/u1/mike/gamess
++set SCR=`pwd`
++set USERSCR=`pwd`
++set GMSPATH=/usr/bin
+ #
+ set JOB=$1 # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2 # revision number of the executable created by 'lked' step
+@@ -1033,7 +1033,7 @@
+ # in the case of GDDI runs, we save the first PUNCH file only.
+ # If something goes wrong, the .F06.00x, .F07.00x, ... from the
+ # other groups are potentially interesting to look at.
+-if ($GDDIjob == true) cp $SCR/$JOB.F07 ~/scr/$JOB.dat
++if ($GDDIjob == true) cp $SCR/$JOB.F07 $SCR/$JOB.dat
+ #
+ # Clean up the master's scratch directory.
+ #
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/gms-files.csh 2012-05-28 17:14:57.137387985 +0300
++++ gamess/gms-files.csh 2012-05-28 17:15:31.828413312 +0300
+@@ -28,7 +28,7 @@
+ # to see all the file definitions (one is just below).
+ #
+ #---quiet---set echo
+-setenv AUXDATA $GMSPATH/auxdata
++setenv AUXDATA /usr/share/gamess
+ setenv EXTBAS /dev/null
+ setenv NUCBAS /dev/null
+ setenv POSBAS /dev/null
diff --git a/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch
new file mode 100644
index 0000000..34f2913
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch
@@ -0,0 +1,20 @@
+diff -urN gamess/tinker.orig/Libtad.f gamess/tinker/Libtad.f
+--- gamess/tinker.orig/Libtad.f 2010-05-12 21:41:56.000000000 +0400
++++ gamess/tinker/Libtad.f 2010-12-08 01:05:31.000000000 +0300
+@@ -1332,11 +1332,15 @@
+ c and for Macintosh under Absoft Pro Fortran 5.0
+ c
+ integer hms(3)
++ integer tarray(3)
+ call itime (hms)
+ hour = hms(1)
+ minute = hms(2)
+ second = hms(3)
+- call idate (month,day,year)
++ call idate (tarray)
++ month = tarray(1)
++ day = tarray(2)
++ year = tarray(3)
+ c
+ c code for IBM RS/6000 under AIX appends an underscore
+ c
diff --git a/sci-chemistry/gamess/gamess-20120501.1.ebuild b/sci-chemistry/gamess/gamess-20120501.1.ebuild
new file mode 100644
index 0000000..45013c5
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20120501.1.ebuild
@@ -0,0 +1,337 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
+
+DESCRIPTION="A powerful quantum chemistry package"
+LICENSE="gamess"
+HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
+SRC_URI="
+ ${P}.tar.gz
+ qmmm-tinker? ( tinker.tar.Z )"
+
+SLOT="0"
+# NOTE: PLEASE do not stabilize gamess. It does not make sense
+# since the tarball has fetch restrictions and upstream only
+# provides the latest version. In other words: As soon as a
+# new version comes out the stable version will be useless since
+# users can not get at the tarball any more.
+KEYWORDS="~amd64 ~ppc ~x86"
+IUSE="mpi neo pax_kernel qmmm-tinker"
+
+CDEPEND="
+ app-shells/tcsh
+ mpi? ( virtual/mpi )
+ virtual/blas"
+DEPEND="${CDEPEND}
+ virtual/pkgconfig"
+RDEPEND="${CDEPEND}
+ net-misc/openssh"
+
+S="${WORKDIR}/${PN}"
+
+RESTRICT="fetch"
+
+GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
+GAMESS_VERSION="1 MAY 2012 (R1)"
+
+pkg_nofetch() {
+ echo
+ elog "Please download ${PN}-current.tar.gz from"
+ elog "${GAMESS_DOWNLOAD}."
+ elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
+ elog "Then move the tarball to"
+ elog "${DISTDIR}/${P}.tar.gz"
+ if use qmmm-tinker ; then
+ elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
+ elog "and place tinker.tar.Z to ${DISTDIR}"
+ fi
+ echo
+}
+
+get_fcomp() {
+ case $(tc-getFC) in
+ *gfortran* )
+ FCOMP="gfortran" ;;
+ ifort )
+ FCOMP="ifc" ;;
+ * )
+ FCOMP=$(tc-getFC) ;;
+ esac
+}
+
+pkg_setup() {
+ fortran-2_pkg_setup
+ get_fcomp
+ # currently amd64 is only supported with gfortran
+ if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]];
+ then die "You will need gfortran to compile gamess on amd64"
+ fi
+
+ # note about qmmm-tinker
+ if use qmmm-tinker; then
+ einfo "By default MM subsistem is restricted to 1000 atoms"
+ einfo "if you want larger MM subsystems then you should set"
+ einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
+ einfo "By default maximum number of atom classes types and size of"
+ einfo "hessian are restricted to 250, 500 and 1000000 respectively"
+ einfo "If you want larger sizes set:"
+ einfo "QMMM_GAMESS_MAXCLASS"
+ einfo "QMMM_GAMESS_MAXCTYP"
+ einfo "QMMM_GAMESS_MAXHESS"
+ einfo "in your make.conf"
+ fi
+
+ #note about mpi
+ if use mpi; then
+ ewarn ""
+ ewarn "You should adjust rungms script for your mpi implentation"
+ ewarn "because deafult one will not work"
+ ewarn ""
+ fi
+}
+
+src_unpack() {
+ unpack ${A}
+
+ if use qmmm-tinker; then
+ mv tinker gamess/ || die "failed to move tinker directory"
+ fi
+}
+
+src_prepare() {
+ # apply LINUX-arch patches to gamess makesfiles
+ epatch "${FILESDIR}/${P}.gentoo.patch"
+ # select arch
+ # NOTE: please leave lked alone; it should be good as is!!
+ cd "${S}"
+ local active_arch;
+ if [[ "${ARCH}" == "amd64" ]]; then
+ active_arch="linux64";
+ else
+ active_arch="linux32";
+ fi
+
+ # for hardened-gcc let't turn off ssp, since it breakes
+ # a few routines
+ if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
+ FFLAGS="${FFLAGS} -fno-stack-protector-all"
+ fi
+
+ # Enable mpi stuff
+ if use mpi; then
+ sed -e "s:set COMM = sockets:set COMM = mpi:g" \
+ -i ddi/compddi || die "Enabling mpi build failed"
+ sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \
+ -i ddi/compddi || die "Enabling mpi build failed"
+ sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
+ -i lked || die "Enabling mpi build failed"
+ fi
+
+ # enable NEO
+ if use neo; then
+ sed -e "s:NEO=false:NEO=true:" -i compall lked || \
+ die "Failed to enable NEO code"
+ else
+ sed -e "s:NEO=true:NEO=false:" -i compall lked || \
+ die "Failed to disable NEO code"
+ fi
+ # enable GAMESS-qmmm
+ if use qmmm-tinker; then
+ epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
+ sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
+ die "Failed to enable TINKER code"
+ if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
+ else
+ einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
+ sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXMM failed"
+ sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
+ -i source/inputb.src \
+ || die "Setting QMMM_GAMESS_MAXMM failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
+ else
+ sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXCLASS failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
+ else
+ sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXCTYP failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
+ else
+ sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXHESS failed"
+ fi
+ fi
+ # greate proper activate sourcefile
+ cp "./tools/actvte.code" "./tools/actvte.f" || \
+ die "Failed to create actvte.f"
+ sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \
+ die "Failed to perform UNX substitutions in actvte.f"
+
+ # fix GAMESS' compall script to use proper CC
+ sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
+ -i compall || die "Failed setting up compall script"
+
+ # insert proper FFLAGS into GAMESS' comp makefile
+ # in case we're using ifc let's strip all the gcc
+ # specific stuff
+ if [[ ${FCOMP} == "ifort" ]]; then
+ sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
+ -i comp || die "Failed setting up comp script"
+ elif ! use x86; then
+ sed -e "s/-malign-double //" \
+ -e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \
+ -i comp || die "Failed setting up comp script"
+ else
+ sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
+ -i comp || die "Failed setting up comp script"
+ fi
+
+ # fix up GAMESS' linker script;
+ sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
+ -i lked || die "Failed setting up lked script"
+ # fix up GAMESS' ddi TCP/IP socket build
+ sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
+ -i ddi/compddi || die "Failed setting up compddi script"
+ # Creating install.info
+ cat > install.info <<-EOF
+ #!/bin/csh
+ setenv GMS_PATH $WORKDIR/gamess
+ setenv GMS_BUILD_DIR $WORKDIR/gamess
+ setenv GMS_TARGET $active_arch
+ setenv GMS_FORTRAN $FCOMP
+ setenv GMS_GFORTRAN_VERNO 4.7
+ setenv GMS_MATHLIB atlas
+ setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas
+ setenv GMS_DDI_COMM sockets
+ EOF
+
+}
+
+src_compile() {
+ # build actvte
+ cd "${S}"/tools
+ ${FCOMP} -o actvte.x actvte.f || \
+ die "Failed to compile actvte.x"
+
+ # for hardened (PAX) users and ifc we need to turn
+ # MPROTECT off
+ if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ pax-mark -PemRxS actvte.x
+ fi
+
+ # build gamess
+ cd "${S}"
+ ./compall || die "compall failed"
+
+ # build the ddi TCP/IP socket stuff
+ cd ${S}/"ddi"
+ ./compddi || die "compddi failed"
+
+ # finally, link it all together
+ cd "${S}"
+ ./lked || die "lked failed"
+
+ # for hardened (PAX) users and ifc we need to turn
+ # MPROTECT off
+ if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ pax-mark -PemRxS ${PN}.00.x
+ fi
+}
+
+src_install() {
+ # the executables
+ dobin ${PN}.00.x rungms gms-files.csh \
+ || die "Failed installing binaries"
+ if use !mpi; then
+ dobin ddi/ddikick.x \
+ || die "Failed installing binaries"
+ fi
+
+ # the docs
+ dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs"
+
+ # install ericftm
+ insinto /usr/share/${PN}
+ doins auxdata/ericfmt.dat || die "Failed installing ericfmt.dat"
+
+ # install mcpdata
+ insinto /usr/share/${PN}/MCP
+ doins auxdata/MCP/* || die "Failed installing MCP"
+
+ # install BASES
+ insinto /usr/share/${PN}/BASES
+ doins auxdata/BASES/* || die "Failed installing BASES"
+
+ # install QUANPOL
+ insinto /usr/share/${PN}/QUANPOL
+ doins auxdata/QUANPOL/* || die "Failed installing QUANPOL"
+
+ # install tinker params in case of qmmm
+ if use qmmm-tinker ; then
+ dodoc tinker/simomm.doc || die "Failed installing docs"
+ insinto /usr/share/${PN}
+ doins -r tinker/params51 || die "Failed to install Tinker params"
+ fi
+
+ # install the tests the user should run, and
+ # fix up the runscript; also grab a copy of rungms
+ # so the user is ready to run the tests
+ insinto /usr/share/${PN}/tests
+ insopts -m0644
+ doins -r tests/* || die "Failed installing tests"
+ insopts -m0744
+ doins runall || die "Failed installing tests"
+ #doins tools/checktst/checktst tools/checktst/chkabs || \
+ # die "Failed to install main test checker"
+ #doins tools/checktst/exam* || \
+ # die "Failed to install individual test files"
+
+ insinto /usr/share/${PN}/neotests
+ insopts -m0644
+ doins -r qmnuc/neotests/* || die "Failed to install NEO tests"
+}
+
+pkg_postinst() {
+ echo
+ einfo "Before you use GAMESS for any serious work you HAVE"
+ einfo "to run the supplied test files located in"
+ einfo "/usr/share/gamess/tests and check them thoroughly."
+ einfo "Otherwise all scientific publications resulting from"
+ einfo "your GAMESS runs should be immediately rejected :)"
+ einfo "To do so copy the content of /usr/share/gamess/tests"
+ einfo "to some temporary location and execute './runall'. "
+ einfo "Then run the checktst script in the same directory to"
+ einfo "validate the tests."
+ einfo "Please consult TEST.DOC and the other docs!"
+
+ if [[ ${FCOMP} == "ifort" ]]; then
+ echo
+ ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
+ ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
+ ewarn "compilers UNLESS you can run through ALL of the "
+ ewarn "test cases (see above) successfully."
+ fi
+
+ echo
+ einfo "If you want to run on more than a single CPU"
+ einfo "you will have to acquaint yourself with the way GAMESS"
+ einfo "does multiprocessor runs and adjust rungms according to"
+ einfo "your target network architecture."
+ echo
+}
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
new file mode 100644
index 0000000..6ea2f9c
--- /dev/null
+++ b/sci-chemistry/gamess/metadata.xml
@@ -0,0 +1,14 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+ <maintainer>
+ <email>alexxy@gentoo.org</email>
+ <name>Alexey Shvetsov</name>
+ </maintainer>
+ <herd>sci-chemistry</herd>
+ <use>
+ <flag name='neo'>Enable NEO for nuclear basis support</flag>
+ <flag name='pax_kernel'>Make this package work on PAX kernels</flag>
+ <flag name='qmmm-tinker'>Enable tinker qmmm code</flag>
+ </use>
+</pkgmetadata>
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/
@ 2013-02-27 17:23 Justin Lecher
0 siblings, 0 replies; 4+ messages in thread
From: Justin Lecher @ 2013-02-27 17:23 UTC (permalink / raw
To: gentoo-commits
commit: a59a6ec3a02d8299e8de47fa78094f580a407ee0
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Wed Feb 27 17:01:18 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Wed Feb 27 17:01:18 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=a59a6ec3
sci-chemistry/gamess: Use PKG_CONFIG instead of generic pkg-config
Package-Manager: portage-2.2.0_alpha163
---
sci-chemistry/gamess/ChangeLog | 6 +++++-
.../gamess/files/gamess-20120501.1.gentoo.patch | 4 ++--
sci-chemistry/gamess/gamess-20120501.1.ebuild | 3 ++-
sci-chemistry/gamess/metadata.xml | 20 ++++++++++----------
4 files changed, 19 insertions(+), 14 deletions(-)
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index d8e4e94..fc9a8d7 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,7 +1,11 @@
# ChangeLog for sci-chemistry/gamess
-# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 27 Feb 2013; Justin Lecher <jlec@gentoo.org> gamess-20120501.1.ebuild,
+ files/gamess-20120501.1.gentoo.patch, metadata.xml:
+ Use PKG_CONFIG instead of generic pkg-config
+
*gamess-20120501.1 (27 Oct 2012)
27 Oct 2012; Reinis Danne <rei4dan@gmail.com> +gamess-20120501.1.ebuild,
diff --git a/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch
index 22deab3..423ed63 100644
--- a/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch
+++ b/sci-chemistry/gamess/files/gamess-20120501.1.gentoo.patch
@@ -187,7 +187,7 @@ diff -urN gamess.orig/lked gamess/lked
- else
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
- endif
-+ set MATHLIBS=`pkg-config --libs blas`
++ set MATHLIBS=`${PKG_CONFIG} --libs blas`
set BLAS=' '
breaksw
@@ -216,7 +216,7 @@ diff -urN gamess.orig/lked gamess/lked
- else
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
- endif
-+ set MATHLIBS=`pkg-config --libs blas`
++ set MATHLIBS=`${PKG_CONFIG} --libs blas`
set BLAS=' '
breaksw
diff --git a/sci-chemistry/gamess/gamess-20120501.1.ebuild b/sci-chemistry/gamess/gamess-20120501.1.ebuild
index 45013c5..7dc9c4d 100644
--- a/sci-chemistry/gamess/gamess-20120501.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20120501.1.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2012 Gentoo Foundation
+# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
@@ -103,6 +103,7 @@ src_unpack() {
}
src_prepare() {
+ tc-export PKG_CONFIG
# apply LINUX-arch patches to gamess makesfiles
epatch "${FILESDIR}/${P}.gentoo.patch"
# select arch
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
index 6ea2f9c..65e218a 100644
--- a/sci-chemistry/gamess/metadata.xml
+++ b/sci-chemistry/gamess/metadata.xml
@@ -1,14 +1,14 @@
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
- <maintainer>
- <email>alexxy@gentoo.org</email>
- <name>Alexey Shvetsov</name>
- </maintainer>
- <herd>sci-chemistry</herd>
- <use>
- <flag name='neo'>Enable NEO for nuclear basis support</flag>
- <flag name='pax_kernel'>Make this package work on PAX kernels</flag>
- <flag name='qmmm-tinker'>Enable tinker qmmm code</flag>
- </use>
+ <maintainer>
+ <email>alexxy@gentoo.org</email>
+ <name>Alexey Shvetsov</name>
+ </maintainer>
+ <herd>sci-chemistry</herd>
+ <use>
+ <flag name="neo">Enable NEO for nuclear basis support</flag>
+ <flag name="pax_kernel">Make this package work on PAX kernels</flag>
+ <flag name="qmmm-tinker">Enable tinker qmmm code</flag>
+ </use>
</pkgmetadata>
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/
@ 2013-09-29 16:11 Reinis Danne
0 siblings, 0 replies; 4+ messages in thread
From: Reinis Danne @ 2013-09-29 16:11 UTC (permalink / raw
To: gentoo-commits
commit: 81dd3085772aa83b590f20538b1ea60eaf9f24df
Author: Reinis Danne <rei4dan <AT> gmail <DOT> com>
AuthorDate: Sun Sep 29 16:10:53 2013 +0000
Commit: Reinis Danne <rei4dan <AT> gmail <DOT> com>
CommitDate: Sun Sep 29 16:10:53 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=81dd3085
sci-chemistry/gamess: Bump to 20130501.1
---
sci-chemistry/gamess/ChangeLog | 6 +
.../gamess/files/gamess-20130501.1.gentoo.patch | 206 +++++++++++++
sci-chemistry/gamess/gamess-20130501.1.ebuild | 338 +++++++++++++++++++++
3 files changed, 550 insertions(+)
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index fc9a8d7..252e34e 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -2,6 +2,12 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*gamess-20130501.1 (29 Sep 2013)
+
+ 29 Sep 2013; Reinis Danne <rei4dan@gmail.com> +gamess-20130501.1.ebuild,
+ +files/gamess-20130501.1.gentoo.patch:
+ Bump to 2013 May 01 (R1).
+
27 Feb 2013; Justin Lecher <jlec@gentoo.org> gamess-20120501.1.ebuild,
files/gamess-20120501.1.gentoo.patch, metadata.xml:
Use PKG_CONFIG instead of generic pkg-config
diff --git a/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
new file mode 100644
index 0000000..54a403b
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
@@ -0,0 +1,206 @@
+diff -urN gamess.orig/comp gamess.new/comp
+--- gamess.orig/comp 2013-05-03 23:18:53.000000000 +0300
++++ gamess.new/comp 2013-09-28 18:32:46.621341822 +0300
+@@ -1544,7 +1544,7 @@
+ # g77 does not support FORTRAN logical units above 99, or 128 bit math.
+ #
+ case g77:
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1574,7 +1574,7 @@
+ # -std=legacy suppresses warnings about use of f77 constructs.
+ #
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
+ if ($GMS_GFORTRAN_VERNO == 4.6) then
+@@ -1636,7 +1636,7 @@
+ # optimizations in 32 bit mode, as a function of the ifort version.
+ #
+ case ifort:
+- set OPT = '-O3'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
+ if ($MODULE == prpamm) set OPT='-O0' # for exam13
+ if ($MODULE == zheev) set OPT='-O0'
+@@ -1755,7 +1755,7 @@
+ # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
+ # -fno-automatic forces static storage of all local variables
+ # -fno-whole-file suppresses argument's data type checking
+- set OPT='-O2'
++ set gentoo-OPT='-O2'
+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
+
+ if ($GMS_GFORTRAN_VERNO == 4.6) then
+@@ -1804,6 +1804,7 @@
+ breaksw
+ case 4.6:
+ case 4.7:
++ case 4.8:
+ set EXTRAOPT="$EXTRAOPT -fno-whole-file"
+ breaksw
+ default:
+@@ -1833,7 +1834,7 @@
+ # -WB means warn but don't fail on out-of-bounds array references
+ # -ftz flushes underflow results to zero
+ #
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
+ # alas, I'm so tired of hearing about so many versions failing to
+ # diagonalize, that this time critical code is run w/o optimization.
+diff -urN gamess.orig/ddi/compddi gamess.new/ddi/compddi
+--- gamess.orig/ddi/compddi 2013-05-03 23:14:15.000000000 +0300
++++ gamess.new/ddi/compddi 2013-09-28 18:09:10.390246354 +0300
+@@ -640,7 +640,7 @@
+
+ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+@@ -694,7 +694,7 @@
+ set ARCH='-m64'
+ if (`uname -p` == ia64) set ARCH=''
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess.new/ddi/kickoff/ddikick.c
+--- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 21:54:33.000000000 +0200
++++ gamess.new/ddi/kickoff/ddikick.c 2013-09-28 18:10:27.380423340 +0300
+@@ -105,7 +105,7 @@
+ remoteshell = argv[++i];
+ } else {
+ if((remoteshell = getenv("DDI_RSH")) == NULL) {
+- remoteshell = (char *) strdup("rsh");
++ remoteshell = (char *) strdup("ssh");
+ }
+ }
+
+diff -urN gamess.orig/gms-files.csh gamess.new/gms-files.csh
+--- gamess.orig/gms-files.csh 2013-05-03 22:18:03.000000000 +0300
++++ gamess.new/gms-files.csh 2013-09-28 18:28:04.952744349 +0300
+@@ -28,7 +28,7 @@
+ # to see all the file definitions (one is just below).
+ #
+ #---quiet---set echo
+-setenv AUXDATA $GMSPATH/auxdata
++setenv AUXDATA /usr/share/gamess
+ setenv EXTBAS /dev/null
+ setenv NUCBAS /dev/null
+ setenv POSBAS /dev/null
+diff -urN gamess.orig/lked gamess.new/lked
+--- gamess.orig/lked 2013-05-17 19:15:06.000000000 +0300
++++ gamess.new/lked 2013-09-28 18:20:14.922777944 +0300
+@@ -384,17 +384,17 @@
+ switch ($GMS_FORTRAN)
+ case g77:
+ set LDR='g77'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS=' '
+ breaksw
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS='-Vaxlib'
+ breaksw
+ case pgfortran
+@@ -405,7 +405,7 @@
+ breaksw
+ case f2c:
+ set LDR='gcc'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS='-lf2c -lm'
+ breaksw
+ default:
+@@ -458,12 +458,7 @@
+ # Otherwise, attempt a link against shared object libs.
+ # See the 64 bit Atlas below for a way to fix the linker's
+ # not being able to locate -lf77blas, if that happens.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- endif
++ set MATHLIBS=`${PKG_CONFIG} --libs blas`
+ set BLAS=' '
+ breaksw
+
+@@ -497,12 +492,12 @@
+ switch ($GMS_FORTRAN)
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS='-i8' # -Wl,-M generates a load map
++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
+ # this auxiliary library seems to have disappeared in ifort 10
+ set FORTLIBS=' '
+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -619,13 +614,7 @@
+ # ln -s liblapack_atlas.so.3.0 liblapack.so
+ # ln -s liblapack.so.3.0 liblapack.so
+ # It is strange the RPM's don't do these soft links for us.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack"
+- endif
++ set MATHLIBS=`${PKG_CONFIG} --libs blas`
+ set BLAS=' '
+ breaksw
+
+diff -urN gamess.orig/runall gamess.new/runall
+--- gamess.orig/runall 2012-02-03 01:55:01.000000000 +0200
++++ gamess.new/runall 2013-09-28 18:20:59.446867749 +0300
+@@ -46,7 +46,7 @@
+ xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
+ sleep 2
+ else
+- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
++ rungms exam$NUM $VERNO 1 >& exam$NUM.log
+ endif
+ @ i++
+ end
+diff -urN gamess.orig/rungms gamess.new/rungms
+--- gamess.orig/rungms 2013-05-17 19:15:11.000000000 +0300
++++ gamess.new/rungms 2013-09-28 18:26:53.268594417 +0300
+@@ -60,9 +60,9 @@
+ # See also a very old LoadLeveler "ll-gms" for some IBM systems.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
+-set USERSCR=~$USER/scr
+-set GMSPATH=/u1/mike/gamess
++set SCR=`pwd`
++set USERSCR=`pwd`
++set GMSPATH=/usr/bin
+ #
+ set JOB=$1 # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2 # revision number of the executable created by 'lked' step
diff --git a/sci-chemistry/gamess/gamess-20130501.1.ebuild b/sci-chemistry/gamess/gamess-20130501.1.ebuild
new file mode 100644
index 0000000..8e38cbc
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20130501.1.ebuild
@@ -0,0 +1,338 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="5"
+
+inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
+
+DESCRIPTION="A powerful quantum chemistry package"
+LICENSE="gamess"
+HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
+SRC_URI="
+ ${P}.tar.gz
+ qmmm-tinker? ( tinker.tar.Z )"
+
+SLOT="0"
+# NOTE: PLEASE do not stabilize gamess. It does not make sense
+# since the tarball has fetch restrictions and upstream only
+# provides the latest version. In other words: As soon as a
+# new version comes out the stable version will be useless since
+# users can not get at the tarball any more.
+KEYWORDS="~amd64 ~ppc ~x86"
+IUSE="mpi neo pax_kernel qmmm-tinker"
+
+CDEPEND="
+ app-shells/tcsh
+ mpi? ( virtual/mpi )
+ virtual/blas"
+DEPEND="${CDEPEND}
+ virtual/pkgconfig"
+RDEPEND="${CDEPEND}
+ net-misc/openssh"
+
+S="${WORKDIR}/${PN}"
+
+RESTRICT="fetch"
+
+GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
+GAMESS_VERSION="1 MAY 2013 (R1)"
+
+pkg_nofetch() {
+ echo
+ elog "Please download ${PN}-current.tar.gz from"
+ elog "${GAMESS_DOWNLOAD}."
+ elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
+ elog "Then move the tarball to"
+ elog "${DISTDIR}/${P}.tar.gz"
+ if use qmmm-tinker ; then
+ elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
+ elog "and place tinker.tar.Z to ${DISTDIR}"
+ fi
+ echo
+}
+
+get_fcomp() {
+ case $(tc-getFC) in
+ *gfortran* )
+ FCOMP="gfortran" ;;
+ ifort )
+ FCOMP="ifc" ;;
+ * )
+ FCOMP=$(tc-getFC) ;;
+ esac
+}
+
+pkg_setup() {
+ fortran-2_pkg_setup
+ get_fcomp
+ # currently amd64 is only supported with gfortran
+ if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]];
+ then die "You will need gfortran to compile gamess on amd64"
+ fi
+
+ # note about qmmm-tinker
+ if use qmmm-tinker; then
+ einfo "By default MM subsistem is restricted to 1000 atoms"
+ einfo "if you want larger MM subsystems then you should set"
+ einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
+ einfo "By default maximum number of atom classes types and size of"
+ einfo "hessian are restricted to 250, 500 and 1000000 respectively"
+ einfo "If you want larger sizes set:"
+ einfo "QMMM_GAMESS_MAXCLASS"
+ einfo "QMMM_GAMESS_MAXCTYP"
+ einfo "QMMM_GAMESS_MAXHESS"
+ einfo "in your make.conf"
+ fi
+
+ #note about mpi
+ if use mpi; then
+ ewarn ""
+ ewarn "You should adjust rungms script for your mpi implentation"
+ ewarn "because deafult one will not work"
+ ewarn ""
+ fi
+}
+
+src_unpack() {
+ unpack ${A}
+
+ if use qmmm-tinker; then
+ mv tinker gamess/ || die "failed to move tinker directory"
+ fi
+}
+
+src_prepare() {
+ tc-export PKG_CONFIG
+ # apply LINUX-arch patches to gamess makesfiles
+ epatch "${FILESDIR}/${P}.gentoo.patch"
+ # select arch
+ # NOTE: please leave lked alone; it should be good as is!!
+ cd "${S}"
+ local active_arch;
+ if [[ "${ARCH}" == "amd64" ]]; then
+ active_arch="linux64";
+ else
+ active_arch="linux32";
+ fi
+
+ # for hardened-gcc let't turn off ssp, since it breakes
+ # a few routines
+ if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
+ FFLAGS="${FFLAGS} -fno-stack-protector-all"
+ fi
+
+ # Enable mpi stuff
+ if use mpi; then
+ sed -e "s:set COMM = sockets:set COMM = mpi:g" \
+ -i ddi/compddi || die "Enabling mpi build failed"
+ sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \
+ -i ddi/compddi || die "Enabling mpi build failed"
+ sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
+ -i lked || die "Enabling mpi build failed"
+ fi
+
+ # enable NEO
+ if use neo; then
+ sed -e "s:NEO=false:NEO=true:" -i compall lked || \
+ die "Failed to enable NEO code"
+ else
+ sed -e "s:NEO=true:NEO=false:" -i compall lked || \
+ die "Failed to disable NEO code"
+ fi
+ # enable GAMESS-qmmm
+ if use qmmm-tinker; then
+ epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
+ sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
+ die "Failed to enable TINKER code"
+ if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
+ else
+ einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
+ sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXMM failed"
+ sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
+ -i source/inputb.src \
+ || die "Setting QMMM_GAMESS_MAXMM failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
+ else
+ sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXCLASS failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
+ else
+ sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXCTYP failed"
+ fi
+ if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
+ einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
+ else
+ sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
+ -i tinker/sizes.i \
+ || die "Setting QMMM_GAMESS_MAXHESS failed"
+ fi
+ fi
+ # create proper activate sourcefile
+ cp "./tools/actvte.code" "./tools/actvte.f" || \
+ die "Failed to create actvte.f"
+ sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \
+ die "Failed to perform UNX substitutions in actvte.f"
+
+ # fix GAMESS' compall script to use proper CC
+ sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
+ -i compall || die "Failed setting up compall script"
+
+ # insert proper FFLAGS into GAMESS' comp makefile
+ # in case we're using ifc let's strip all the gcc
+ # specific stuff
+ if [[ ${FCOMP} == "ifort" ]]; then
+ sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
+ -i comp || die "Failed setting up comp script"
+ elif ! use x86; then
+ sed -e "s/-malign-double //" \
+ -e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \
+ -i comp || die "Failed setting up comp script"
+ else
+ sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
+ -i comp || die "Failed setting up comp script"
+ fi
+
+ # fix up GAMESS' linker script;
+ sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
+ -i lked || die "Failed setting up lked script"
+ # fix up GAMESS' ddi TCP/IP socket build
+ sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
+ -i ddi/compddi || die "Failed setting up compddi script"
+ # Creating install.info
+ cat > install.info <<-EOF
+ #!/bin/csh
+ setenv GMS_PATH $WORKDIR/gamess
+ setenv GMS_BUILD_DIR $WORKDIR/gamess
+ setenv GMS_TARGET $active_arch
+ setenv GMS_FORTRAN $FCOMP
+ setenv GMS_GFORTRAN_VERNO 4.7
+ setenv GMS_MATHLIB atlas
+ setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas
+ setenv GMS_DDI_COMM sockets
+ EOF
+
+}
+
+src_compile() {
+ # build actvte
+ cd "${S}"/tools
+ ${FCOMP} -o actvte.x actvte.f || \
+ die "Failed to compile actvte.x"
+
+ # for hardened (PAX) users and ifc we need to turn
+ # MPROTECT off
+ if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ pax-mark -PemRxS actvte.x
+ fi
+
+ # build gamess
+ cd "${S}"
+ ./compall || die "compall failed"
+
+ # build the ddi TCP/IP socket stuff
+ cd ${S}/"ddi"
+ ./compddi || die "compddi failed"
+
+ # finally, link it all together
+ cd "${S}"
+ ./lked || die "lked failed"
+
+ # for hardened (PAX) users and ifc we need to turn
+ # MPROTECT off
+ if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ pax-mark -PemRxS ${PN}.00.x
+ fi
+}
+
+src_install() {
+ # the executables
+ dobin ${PN}.00.x rungms gms-files.csh \
+ || die "Failed installing binaries"
+ if use !mpi; then
+ dobin ddi/ddikick.x \
+ || die "Failed installing binaries"
+ fi
+
+ # the docs
+ dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs"
+
+ # install ericftm
+ insinto /usr/share/${PN}
+ doins auxdata/ericfmt.dat || die "Failed installing ericfmt.dat"
+
+ # install mcpdata
+ insinto /usr/share/${PN}/MCP
+ doins auxdata/MCP/* || die "Failed installing MCP"
+
+ # install BASES
+ insinto /usr/share/${PN}/BASES
+ doins auxdata/BASES/* || die "Failed installing BASES"
+
+ # install QUANPOL
+ insinto /usr/share/${PN}/QUANPOL
+ doins auxdata/QUANPOL/* || die "Failed installing QUANPOL"
+
+ # install tinker params in case of qmmm
+ if use qmmm-tinker ; then
+ dodoc tinker/simomm.doc || die "Failed installing docs"
+ insinto /usr/share/${PN}
+ doins -r tinker/params51 || die "Failed to install Tinker params"
+ fi
+
+ # install the tests the user should run, and
+ # fix up the runscript; also grab a copy of rungms
+ # so the user is ready to run the tests
+ insinto /usr/share/${PN}/tests
+ insopts -m0644
+ doins -r tests/* || die "Failed installing tests"
+ insopts -m0744
+ doins runall || die "Failed installing tests"
+ #doins tools/checktst/checktst tools/checktst/chkabs || \
+ # die "Failed to install main test checker"
+ #doins tools/checktst/exam* || \
+ # die "Failed to install individual test files"
+
+ insinto /usr/share/${PN}/neotests
+ insopts -m0644
+ doins -r qmnuc/neotests/* || die "Failed to install NEO tests"
+}
+
+pkg_postinst() {
+ echo
+ einfo "Before you use GAMESS for any serious work you HAVE"
+ einfo "to run the supplied test files located in"
+ einfo "/usr/share/gamess/tests and check them thoroughly."
+ einfo "Otherwise all scientific publications resulting from"
+ einfo "your GAMESS runs should be immediately rejected :)"
+ einfo "To do so copy the content of /usr/share/gamess/tests"
+ einfo "to some temporary location and execute './runall'. "
+ einfo "Then run the checktst script in the same directory to"
+ einfo "validate the tests."
+ einfo "Please consult TEST.DOC and the other docs!"
+
+ if [[ ${FCOMP} == "ifort" ]]; then
+ echo
+ ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
+ ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
+ ewarn "compilers UNLESS you can run through ALL of the "
+ ewarn "test cases (see above) successfully."
+ fi
+
+ echo
+ einfo "If you want to run on more than a single CPU"
+ einfo "you will have to acquaint yourself with the way GAMESS"
+ einfo "does multiprocessor runs and adjust rungms according to"
+ einfo "your target network architecture."
+ echo
+}
^ permalink raw reply related [flat|nested] 4+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/
@ 2016-11-29 8:38 Alexey Shvetsov
0 siblings, 0 replies; 4+ messages in thread
From: Alexey Shvetsov @ 2016-11-29 8:38 UTC (permalink / raw
To: gentoo-commits
commit: 95cf7846a9ea6fb89107b90286f560a69fd8a251
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Nov 29 08:38:18 2016 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Nov 29 08:38:18 2016 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=95cf7846
sci-chemistry/gamess: Update gamess version. Clean old ones
Package-Manager: portage-2.3.0
.../gamess/files/gamess-20130501.1.gentoo.patch | 206 -------------
...gentoo.patch => gamess-20161808.1.gentoo.patch} | 79 +++--
sci-chemistry/gamess/gamess-20130501.1.ebuild | 338 ---------------------
...-20141205.1.ebuild => gamess-20161808.1.ebuild} | 5 +-
4 files changed, 42 insertions(+), 586 deletions(-)
diff --git a/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
deleted file mode 100644
index 54a403b..0000000
--- a/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
+++ /dev/null
@@ -1,206 +0,0 @@
-diff -urN gamess.orig/comp gamess.new/comp
---- gamess.orig/comp 2013-05-03 23:18:53.000000000 +0300
-+++ gamess.new/comp 2013-09-28 18:32:46.621341822 +0300
-@@ -1544,7 +1544,7 @@
- # g77 does not support FORTRAN logical units above 99, or 128 bit math.
- #
- case g77:
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
-@@ -1574,7 +1574,7 @@
- # -std=legacy suppresses warnings about use of f77 constructs.
- #
- case gfortran:
-- set OPT='-O2'
-+ set gentoo-OPT='-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
- if ($GMS_GFORTRAN_VERNO == 4.6) then
-@@ -1636,7 +1636,7 @@
- # optimizations in 32 bit mode, as a function of the ifort version.
- #
- case ifort:
-- set OPT = '-O3'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == delocl) set OPT='-O0' # from Cheol
- if ($MODULE == prpamm) set OPT='-O0' # for exam13
- if ($MODULE == zheev) set OPT='-O0'
-@@ -1755,7 +1755,7 @@
- # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
- # -fno-automatic forces static storage of all local variables
- # -fno-whole-file suppresses argument's data type checking
-- set OPT='-O2'
-+ set gentoo-OPT='-O2'
- if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
-
- if ($GMS_GFORTRAN_VERNO == 4.6) then
-@@ -1804,6 +1804,7 @@
- breaksw
- case 4.6:
- case 4.7:
-+ case 4.8:
- set EXTRAOPT="$EXTRAOPT -fno-whole-file"
- breaksw
- default:
-@@ -1833,7 +1834,7 @@
- # -WB means warn but don't fail on out-of-bounds array references
- # -ftz flushes underflow results to zero
- #
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
- # alas, I'm so tired of hearing about so many versions failing to
- # diagonalize, that this time critical code is run w/o optimization.
-diff -urN gamess.orig/ddi/compddi gamess.new/ddi/compddi
---- gamess.orig/ddi/compddi 2013-05-03 23:14:15.000000000 +0300
-+++ gamess.new/ddi/compddi 2013-09-28 18:09:10.390246354 +0300
-@@ -640,7 +640,7 @@
-
- set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
- set CLIBS = "-lpthread"
-
-@@ -694,7 +694,7 @@
- set ARCH='-m64'
- if (`uname -p` == ia64) set ARCH=''
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
- set CLIBS = "-lpthread"
-
-diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess.new/ddi/kickoff/ddikick.c
---- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 21:54:33.000000000 +0200
-+++ gamess.new/ddi/kickoff/ddikick.c 2013-09-28 18:10:27.380423340 +0300
-@@ -105,7 +105,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
-diff -urN gamess.orig/gms-files.csh gamess.new/gms-files.csh
---- gamess.orig/gms-files.csh 2013-05-03 22:18:03.000000000 +0300
-+++ gamess.new/gms-files.csh 2013-09-28 18:28:04.952744349 +0300
-@@ -28,7 +28,7 @@
- # to see all the file definitions (one is just below).
- #
- #---quiet---set echo
--setenv AUXDATA $GMSPATH/auxdata
-+setenv AUXDATA /usr/share/gamess
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- setenv POSBAS /dev/null
-diff -urN gamess.orig/lked gamess.new/lked
---- gamess.orig/lked 2013-05-17 19:15:06.000000000 +0300
-+++ gamess.new/lked 2013-09-28 18:20:14.922777944 +0300
-@@ -384,17 +384,17 @@
- switch ($GMS_FORTRAN)
- case g77:
- set LDR='g77'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set FORTLIBS=' '
- breaksw
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set FORTLIBS='-Vaxlib'
- breaksw
- case pgfortran
-@@ -405,7 +405,7 @@
- breaksw
- case f2c:
- set LDR='gcc'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS='-lf2c -lm'
- breaksw
- default:
-@@ -458,12 +458,7 @@
- # Otherwise, attempt a link against shared object libs.
- # See the 64 bit Atlas below for a way to fix the linker's
- # not being able to locate -lf77blas, if that happens.
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
-- else
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
-- endif
-+ set MATHLIBS=`${PKG_CONFIG} --libs blas`
- set BLAS=' '
- breaksw
-
-@@ -497,12 +492,12 @@
- switch ($GMS_FORTRAN)
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS='-i8' # -Wl,-M generates a load map
-+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
- # this auxiliary library seems to have disappeared in ifort 10
- set FORTLIBS=' '
- if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
-@@ -619,13 +614,7 @@
- # ln -s liblapack_atlas.so.3.0 liblapack.so
- # ln -s liblapack.so.3.0 liblapack.so
- # It is strange the RPM's don't do these soft links for us.
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
-- else
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
-- if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack"
-- endif
-+ set MATHLIBS=`${PKG_CONFIG} --libs blas`
- set BLAS=' '
- breaksw
-
-diff -urN gamess.orig/runall gamess.new/runall
---- gamess.orig/runall 2012-02-03 01:55:01.000000000 +0200
-+++ gamess.new/runall 2013-09-28 18:20:59.446867749 +0300
-@@ -46,7 +46,7 @@
- xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
- sleep 2
- else
-- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
-+ rungms exam$NUM $VERNO 1 >& exam$NUM.log
- endif
- @ i++
- end
-diff -urN gamess.orig/rungms gamess.new/rungms
---- gamess.orig/rungms 2013-05-17 19:15:11.000000000 +0300
-+++ gamess.new/rungms 2013-09-28 18:26:53.268594417 +0300
-@@ -60,9 +60,9 @@
- # See also a very old LoadLeveler "ll-gms" for some IBM systems.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
--set USERSCR=~$USER/scr
--set GMSPATH=/u1/mike/gamess
-+set SCR=`pwd`
-+set USERSCR=`pwd`
-+set GMSPATH=/usr/bin
- #
- set JOB=$1 # name of the input file xxx.inp, give only the xxx part
- set VERNO=$2 # revision number of the executable created by 'lked' step
diff --git a/sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
similarity index 80%
rename from sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch
rename to sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
index 742ea46..c29200f 100644
--- a/sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch
+++ b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
@@ -1,7 +1,7 @@
diff -urN gamess.orig/comp gamess/comp
---- gamess.orig/comp 2015-01-15 17:49:05.000000000 +0300
-+++ gamess/comp 2016-05-26 11:40:00.143511481 +0300
-@@ -1535,7 +1535,7 @@
+--- gamess.orig/comp 2016-10-08 17:15:03.000000000 +0300
++++ gamess/comp 2016-11-29 11:30:44.836507346 +0300
+@@ -1548,7 +1548,7 @@
#
case gfortran:
#
@@ -10,19 +10,18 @@ diff -urN gamess.orig/comp gamess/comp
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
set EXTRAOPT=" "
-@@ -1577,6 +1577,11 @@
- breaksw
- case 4.8:
- case 4.9:
-+ case 5.0:
-+ case 5.1:
-+ case 5.2:
-+ case 5.3:
+@@ -1593,6 +1593,10 @@
+ case 5.1:
+ case 5.2:
+ case 5.3:
++ case 5.4:
+ case 6.0:
++ case 6.1:
++ case 6.2:
if ($MODULE == cosmo) set OPT='-O0'
if ($MODULE == dcscf) set OPT='-O0'
if ($MODULE == tddgrd) set OPT='-O0'
-@@ -1605,7 +1610,7 @@
+@@ -1621,7 +1625,7 @@
# optimizations in 32 bit mode, as a function of the ifort version.
#
case ifort:
@@ -31,7 +30,7 @@ diff -urN gamess.orig/comp gamess/comp
if ($MODULE == delocl) set OPT='-O0' # from Cheol
if ($MODULE == prpamm) set OPT='-O0' # for exam13
if ($MODULE == zheev) set OPT='-O0'
-@@ -1740,7 +1745,7 @@
+@@ -1766,7 +1770,7 @@
#
# first, initialize OPT and EXTRAOPT
#
@@ -40,19 +39,18 @@ diff -urN gamess.orig/comp gamess/comp
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
set EXTRAOPT=" "
-@@ -1793,6 +1798,11 @@
- breaksw
- case 4.8:
- case 4.9:
-+ case 5.0:
-+ case 5.1:
-+ case 5.2:
-+ case 5.3:
+@@ -1823,6 +1827,10 @@
+ case 5.1:
+ case 5.2:
+ case 5.3:
++ case 5.4:
+ case 6.0:
++ case 6.1:
++ case 6.2:
if ($MODULE == cosmo) set OPT='-O0' # same issue as seen in 4.6
if ($MODULE == dcscf) set OPT='-O0' # exam44, continues from 4.7
if ($MODULE == tddgrd) set OPT='-O0' # exam41, continues from 4.6
-@@ -1829,7 +1839,7 @@
+@@ -1864,7 +1872,7 @@
# -WB means warn but don't fail on out-of-bounds array references
# -ftz flushes underflow results to zero
#
@@ -62,9 +60,9 @@ diff -urN gamess.orig/comp gamess/comp
# alas, I'm so tired of hearing about so many versions failing to
# diagonalize, that this time critical code is run w/o optimization.
diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
---- gamess.orig/ddi/compddi 2015-01-15 17:49:05.000000000 +0300
-+++ gamess/ddi/compddi 2016-05-26 11:30:34.601322818 +0300
-@@ -610,7 +610,7 @@
+--- gamess.orig/ddi/compddi 2016-06-22 21:28:44.000000000 +0300
++++ gamess/ddi/compddi 2016-11-29 11:28:19.067151986 +0300
+@@ -627,7 +627,7 @@
set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
@@ -73,7 +71,7 @@ diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
set CLIBS = "-lpthread"
-@@ -664,7 +664,7 @@
+@@ -681,7 +681,7 @@
set ARCH='-m64'
if (`uname -p` == ia64) set ARCH=''
@@ -84,7 +82,7 @@ diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
--- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 23:54:33.000000000 +0400
-+++ gamess/ddi/kickoff/ddikick.c 2016-05-26 11:30:34.601322818 +0300
++++ gamess/ddi/kickoff/ddikick.c 2016-11-29 11:28:19.068151988 +0300
@@ -105,7 +105,7 @@
remoteshell = argv[++i];
} else {
@@ -95,8 +93,8 @@ diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
}
diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh
---- gamess.orig/gms-files.csh 2014-05-16 18:14:43.000000000 +0400
-+++ gamess/gms-files.csh 2016-05-26 11:30:34.601322818 +0300
+--- gamess.orig/gms-files.csh 2016-09-07 22:42:51.000000000 +0300
++++ gamess/gms-files.csh 2016-11-29 11:28:19.068151988 +0300
@@ -28,7 +28,7 @@
# to see all the file definitions (one is just below).
#
@@ -107,9 +105,9 @@ diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh
setenv NUCBAS /dev/null
setenv POSBAS /dev/null
diff -urN gamess.orig/lked gamess/lked
---- gamess.orig/lked 2014-12-08 20:56:59.000000000 +0300
-+++ gamess/lked 2016-05-26 11:41:11.124667982 +0300
-@@ -356,12 +356,12 @@
+--- gamess.orig/lked 2016-07-29 20:59:09.000000000 +0300
++++ gamess/lked 2016-11-29 11:32:22.885745512 +0300
+@@ -362,12 +362,12 @@
switch ($GMS_FORTRAN)
case gfortran:
set LDR='gfortran'
@@ -124,7 +122,7 @@ diff -urN gamess.orig/lked gamess/lked
set FORTLIBS='-Vaxlib'
breaksw
case pgfortran:
-@@ -420,12 +420,7 @@
+@@ -426,12 +426,7 @@
# Otherwise, attempt a link against shared object libs.
# See the 64 bit Atlas below for a way to fix the linker's
# not being able to locate -lf77blas, if that happens.
@@ -138,13 +136,14 @@ diff -urN gamess.orig/lked gamess/lked
set BLAS=' '
breaksw
-@@ -459,12 +454,12 @@
+@@ -465,13 +460,13 @@
switch ($GMS_FORTRAN)
case gfortran:
set LDR='gfortran'
- set LDOPTS=' '
+ set gentoo-LDOPTS=' '
set FORTLIBS=' '
+ if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp"
breaksw
case ifort:
set LDR='ifort'
@@ -152,8 +151,8 @@ diff -urN gamess.orig/lked gamess/lked
+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
# this auxiliary library seems to have disappeared in ifort 10
set FORTLIBS=' '
- if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
-@@ -581,13 +576,7 @@
+ if ($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -616,13 +611,7 @@
# ln -s liblapack_atlas.so.3.0 liblapack.so
# ln -s liblapack.so.3.0 liblapack.so
# It is strange the RPM's don't do these soft links for us.
@@ -170,7 +169,7 @@ diff -urN gamess.orig/lked gamess/lked
diff -urN gamess.orig/runall gamess/runall
--- gamess.orig/runall 2012-02-03 03:55:01.000000000 +0400
-+++ gamess/runall 2016-05-26 11:30:34.603322822 +0300
++++ gamess/runall 2016-11-29 11:28:19.069151991 +0300
@@ -46,7 +46,7 @@
xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
sleep 2
@@ -181,9 +180,9 @@ diff -urN gamess.orig/runall gamess/runall
@ i++
end
diff -urN gamess.orig/rungms gamess/rungms
---- gamess.orig/rungms 2014-12-10 19:01:06.000000000 +0300
-+++ gamess/rungms 2016-05-26 11:42:23.316828732 +0300
-@@ -60,9 +60,9 @@
+--- gamess.orig/rungms 2016-10-08 17:16:14.000000000 +0300
++++ gamess/rungms 2016-11-29 11:28:19.070151993 +0300
+@@ -61,9 +61,9 @@
# See also a very old LoadLeveler "ll-gms" for some IBM systems.
#
set TARGET=sockets
diff --git a/sci-chemistry/gamess/gamess-20130501.1.ebuild b/sci-chemistry/gamess/gamess-20130501.1.ebuild
deleted file mode 100644
index 8cc04fb..0000000
--- a/sci-chemistry/gamess/gamess-20130501.1.ebuild
+++ /dev/null
@@ -1,338 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Id$
-
-EAPI=5
-
-inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
-
-DESCRIPTION="A powerful quantum chemistry package"
-HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
-SRC_URI="
- ${P}.tar.gz
- qmmm-tinker? ( tinker.tar.Z )"
-
-SLOT="0"
-LICENSE="gamess"
-# NOTE: PLEASE do not stabilize gamess. It does not make sense
-# since the tarball has fetch restrictions and upstream only
-# provides the latest version. In other words: As soon as a
-# new version comes out the stable version will be useless since
-# users can not get at the tarball any more.
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="mpi neo pax_kernel qmmm-tinker"
-
-CDEPEND="
- app-shells/tcsh
- mpi? ( virtual/mpi )
- virtual/blas"
-DEPEND="${CDEPEND}
- virtual/pkgconfig"
-RDEPEND="${CDEPEND}
- net-misc/openssh"
-
-S="${WORKDIR}/${PN}"
-
-RESTRICT="fetch"
-
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="1 MAY 2013 (R1)"
-
-pkg_nofetch() {
- echo
- elog "Please download ${PN}-current.tar.gz from"
- elog "${GAMESS_DOWNLOAD}."
- elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
- elog "Then move the tarball to"
- elog "${DISTDIR}/${P}.tar.gz"
- if use qmmm-tinker ; then
- elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z"
- elog "and place tinker.tar.Z to ${DISTDIR}"
- fi
- echo
-}
-
-get_fcomp() {
- case $(tc-getFC) in
- *gfortran* )
- FCOMP="gfortran" ;;
- ifort )
- FCOMP="ifc" ;;
- * )
- FCOMP=$(tc-getFC) ;;
- esac
-}
-
-pkg_setup() {
- fortran-2_pkg_setup
- get_fcomp
- # currently amd64 is only supported with gfortran
- if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]];
- then die "You will need gfortran to compile gamess on amd64"
- fi
-
- # note about qmmm-tinker
- if use qmmm-tinker; then
- einfo "By default MM subsistem is restricted to 1000 atoms"
- einfo "if you want larger MM subsystems then you should set"
- einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf"
- einfo "By default maximum number of atom classes types and size of"
- einfo "hessian are restricted to 250, 500 and 1000000 respectively"
- einfo "If you want larger sizes set:"
- einfo "QMMM_GAMESS_MAXCLASS"
- einfo "QMMM_GAMESS_MAXCTYP"
- einfo "QMMM_GAMESS_MAXHESS"
- einfo "in your make.conf"
- fi
-
- #note about mpi
- if use mpi; then
- ewarn ""
- ewarn "You should adjust rungms script for your mpi implentation"
- ewarn "because deafult one will not work"
- ewarn ""
- fi
-}
-
-src_unpack() {
- unpack ${A}
-
- if use qmmm-tinker; then
- mv tinker gamess/ || die "failed to move tinker directory"
- fi
-}
-
-src_prepare() {
- tc-export PKG_CONFIG
- # apply LINUX-arch patches to gamess makesfiles
- epatch "${FILESDIR}/${P}.gentoo.patch"
- # select arch
- # NOTE: please leave lked alone; it should be good as is!!
- cd "${S}"
- local active_arch;
- if [[ "${ARCH}" == "amd64" ]]; then
- active_arch="linux64";
- else
- active_arch="linux32";
- fi
-
- # for hardened-gcc let't turn off ssp, since it breakes
- # a few routines
- if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
- FFLAGS="${FFLAGS} -fno-stack-protector-all"
- fi
-
- # Enable mpi stuff
- if use mpi; then
- sed -e "s:set COMM = sockets:set COMM = mpi:g" \
- -i ddi/compddi || die "Enabling mpi build failed"
- sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \
- -i ddi/compddi || die "Enabling mpi build failed"
- sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
- -i lked || die "Enabling mpi build failed"
- fi
-
- # enable NEO
- if use neo; then
- sed -e "s:NEO=false:NEO=true:" -i compall lked || \
- die "Failed to enable NEO code"
- else
- sed -e "s:NEO=true:NEO=false:" -i compall lked || \
- die "Failed to disable NEO code"
- fi
- # enable GAMESS-qmmm
- if use qmmm-tinker; then
- epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
- sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
- die "Failed to enable TINKER code"
- if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
- einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
- else
- einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
- sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
- -i tinker/sizes.i \
- || die "Setting QMMM_GAMESS_MAXMM failed"
- sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
- -i source/inputb.src \
- || die "Setting QMMM_GAMESS_MAXMM failed"
- fi
- if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
- einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
- else
- sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
- -i tinker/sizes.i \
- || die "Setting QMMM_GAMESS_MAXCLASS failed"
- fi
- if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
- einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
- else
- sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
- -i tinker/sizes.i \
- || die "Setting QMMM_GAMESS_MAXCTYP failed"
- fi
- if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
- einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
- else
- sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
- -i tinker/sizes.i \
- || die "Setting QMMM_GAMESS_MAXHESS failed"
- fi
- fi
- # create proper activate sourcefile
- cp "./tools/actvte.code" "./tools/actvte.f" || \
- die "Failed to create actvte.f"
- sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \
- die "Failed to perform UNX substitutions in actvte.f"
-
- # fix GAMESS' compall script to use proper CC
- sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
- -i compall || die "Failed setting up compall script"
-
- # insert proper FFLAGS into GAMESS' comp makefile
- # in case we're using ifc let's strip all the gcc
- # specific stuff
- if [[ ${FCOMP} == "ifort" ]]; then
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
- -i comp || die "Failed setting up comp script"
- elif ! use x86; then
- sed -e "s/-malign-double //" \
- -e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \
- -i comp || die "Failed setting up comp script"
- else
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
- -i comp || die "Failed setting up comp script"
- fi
-
- # fix up GAMESS' linker script;
- sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
- -i lked || die "Failed setting up lked script"
- # fix up GAMESS' ddi TCP/IP socket build
- sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
- -i ddi/compddi || die "Failed setting up compddi script"
- # Creating install.info
- cat > install.info <<-EOF
- #!/bin/csh
- setenv GMS_PATH $WORKDIR/gamess
- setenv GMS_BUILD_DIR $WORKDIR/gamess
- setenv GMS_TARGET $active_arch
- setenv GMS_FORTRAN $FCOMP
- setenv GMS_GFORTRAN_VERNO 4.7
- setenv GMS_MATHLIB atlas
- setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas
- setenv GMS_DDI_COMM sockets
- EOF
-
-}
-
-src_compile() {
- # build actvte
- cd "${S}"/tools
- ${FCOMP} -o actvte.x actvte.f || \
- die "Failed to compile actvte.x"
-
- # for hardened (PAX) users and ifc we need to turn
- # MPROTECT off
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
- pax-mark -PemRxS actvte.x
- fi
-
- # build gamess
- cd "${S}"
- ./compall || die "compall failed"
-
- # build the ddi TCP/IP socket stuff
- cd ${S}/"ddi"
- ./compddi || die "compddi failed"
-
- # finally, link it all together
- cd "${S}"
- ./lked || die "lked failed"
-
- # for hardened (PAX) users and ifc we need to turn
- # MPROTECT off
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
- pax-mark -PemRxS ${PN}.00.x
- fi
-}
-
-src_install() {
- # the executables
- dobin ${PN}.00.x rungms gms-files.csh \
- || die "Failed installing binaries"
- if use !mpi; then
- dobin ddi/ddikick.x \
- || die "Failed installing binaries"
- fi
-
- # the docs
- dodoc *.DOC qmnuc/*.DOC
-
- # install ericftm
- insinto /usr/share/${PN}
- doins auxdata/ericfmt.dat
-
- # install mcpdata
- insinto /usr/share/${PN}/MCP
- doins auxdata/MCP/*
-
- # install BASES
- insinto /usr/share/${PN}/BASES
- doins auxdata/BASES/*
-
- # install QUANPOL
- insinto /usr/share/${PN}/QUANPOL
- doins auxdata/QUANPOL/*
-
- # install tinker params in case of qmmm
- if use qmmm-tinker ; then
- dodoc tinker/simomm.doc
- insinto /usr/share/${PN}
- doins -r tinker/params51
- fi
-
- # install the tests the user should run, and
- # fix up the runscript; also grab a copy of rungms
- # so the user is ready to run the tests
- insinto /usr/share/${PN}/tests
- insopts -m0644
- doins -r tests/*
- insopts -m0744
- doins runall
- #doins tools/checktst/checktst tools/checktst/chkabs || \
- # die "Failed to install main test checker"
- #doins tools/checktst/exam* || \
- # die "Failed to install individual test files"
-
- insinto /usr/share/${PN}/neotests
- insopts -m0644
- doins -r qmnuc/neotests/*
-}
-
-pkg_postinst() {
- echo
- einfo "Before you use GAMESS for any serious work you HAVE"
- einfo "to run the supplied test files located in"
- einfo "/usr/share/gamess/tests and check them thoroughly."
- einfo "Otherwise all scientific publications resulting from"
- einfo "your GAMESS runs should be immediately rejected :)"
- einfo "To do so copy the content of /usr/share/gamess/tests"
- einfo "to some temporary location and execute './runall'. "
- einfo "Then run the checktst script in the same directory to"
- einfo "validate the tests."
- einfo "Please consult TEST.DOC and the other docs!"
-
- if [[ ${FCOMP} == "ifort" ]]; then
- echo
- ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
- ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
- ewarn "compilers UNLESS you can run through ALL of the "
- ewarn "test cases (see above) successfully."
- fi
-
- echo
- einfo "If you want to run on more than a single CPU"
- einfo "you will have to acquaint yourself with the way GAMESS"
- einfo "does multiprocessor runs and adjust rungms according to"
- einfo "your target network architecture."
- echo
-}
diff --git a/sci-chemistry/gamess/gamess-20141205.1.ebuild b/sci-chemistry/gamess/gamess-20161808.1.ebuild
similarity index 99%
rename from sci-chemistry/gamess/gamess-20141205.1.ebuild
rename to sci-chemistry/gamess/gamess-20161808.1.ebuild
index 1fb80b7..8f62aa6 100644
--- a/sci-chemistry/gamess/gamess-20141205.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20161808.1.ebuild
@@ -2,7 +2,7 @@
# Distributed under the terms of the GNU General Public License v2
# $Id$
-EAPI=5
+EAPI=6
inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
@@ -36,7 +36,7 @@ S="${WORKDIR}/${PN}"
RESTRICT="fetch"
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="5 DEC 2014 (R1)"
+GAMESS_VERSION="18 AUG 2016 (R1)"
pkg_nofetch() {
echo
@@ -106,6 +106,7 @@ src_prepare() {
tc-export PKG_CONFIG
# apply LINUX-arch patches to gamess makesfiles
epatch "${FILESDIR}/${P}.gentoo.patch"
+ eapply_user
# select arch
# NOTE: please leave lked alone; it should be good as is!!
cd "${S}"
^ permalink raw reply related [flat|nested] 4+ messages in thread
end of thread, other threads:[~2016-11-29 8:38 UTC | newest]
Thread overview: 4+ messages (download: mbox.gz follow: Atom feed
-- links below jump to the message on this page --
2012-10-27 17:00 [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/ Reinis Danne
-- strict thread matches above, loose matches on Subject: below --
2013-02-27 17:23 Justin Lecher
2013-09-29 16:11 Reinis Danne
2016-11-29 8:38 Alexey Shvetsov
This is a public inbox, see mirroring instructions
for how to clone and mirror all data and code used for this inbox